Compound Detail
CHEMBL3594018
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COc1cc(C(N)N)ccc1OCCN(CCOc1ccc(C(N)N)cc1OC)S(=O)(=O)c1ccc(C)cc1
Basic Information
| ChEMBL ID | CHEMBL3594018 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PFJVPPKRYJXNBX-UHFFFAOYSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
559.7
MW (Da)
1.99
ALogP
10
HBA
4
HBD
178.4
PSA (Ų)
0.21
QED
1
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glutamate NMDA receptor CHEMBL1907608 | IC50 | 6.08 | 5.3467 | 840.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glutamate NMDA receptor | IC50 | = | 840.0 | nM | 6.08 | Displacement of [3H]-ifenprodil from rat cortical membranes NMDA receptor by bet... | 26117647 |
| Glutamate NMDA receptor | IC50 | = | 3770.0 | nM | 5.42 | Displacement of [3H]-MK-801 from rat cortical membranes NMDA receptor by beta co... | 26117647 |
| Glutamate NMDA receptor | IC50 | = | 28700.0 | nM | 4.54 | Displacement of [3H]-MK-801 from rat cortical membranes NMDA receptor by beta co... | 26117647 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26117647 | 10.1016/j.bmc.2015.06.012 | Glutamate NMDA receptor | 4 |
Data from ChEMBL 36 via Core Engine